ISDA: 5J79

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6GE

IUPAC Name: 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc3ccccc23)cc1

InChI: InChI=1S/C15H12N2/c1-2-6-12(7-3-1)17-15-10-11-16-14-9-5-4-8-13(14)15/h1-11H,(H,16,17)

InChI Key: NRTUTGBOQZQBMB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H16 N2 O3 S

Molecular weight: 328.386

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol
OpenEye OEToolkits	2.0.4	4-methyl-3-[(6-methylsulfonylquinolin-4-yl)amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C)O
InChI	InChI	1.03	InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
InChIKey	InChI	1.03	BVHZLDLRNBQWRF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1Nc2ccnc3c2cc(cc3)S(=O)(=O)C)O
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1Nc2ccnc3c2cc(cc3)S(=O)(=O)C)O

Chemical Database Mapping